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DOE OSTI · 1277427

Materials Data on GaH19C8 by Materials Project

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Abstract

GaC8H19 is Copper structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six GaC8H19 clusters. Ga3+ is bonded to two equivalent C+2.75- and two equivalent H1+ atoms to form corner-sharing GaH2C2 tetrahedra. Both Ga–C bond lengths are 2.05 Å. Both Ga–H bond lengths are 1.77 Å. There are four inequivalent C+2.75- sites. In the first C+2.75- site, C+2.75- is bonded to one Ga3+ and three C+2.75- atoms to form corner-sharing CGaC3 tetrahedra. There is two shorter (1.53 Å) and one longer (1.54 Å) C–C bond length. In the second C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.75- site, C+2.75- is bonded in a distorted trigonal non-coplanar geometry to one C+2.75- and three H1+ atoms. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent Ga3+ atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.75- atom.

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36 MATERIALS SCIENCEC-Ga-Hcrystal structureGaH19C8

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2020-04-30. Materials Data on GaH19C8 by Materials Project. https://doi.org/10.17188/1277427

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36 MATERIALS SCIENCE↗